3-(3-oxobutylamino)-3-phenylpropanoic acid

C13H17NO3 — CID 171383971

IUPAC3-(3-oxobutylamino)-3-phenylpropanoic acid
SMILESCC(=O)CCNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)7-8-14-12(9-13(16)17)11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3,(H,16,17)
InChIKeyAHUOTBNXLXDHSA-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.77
Rot. Bonds7

About 3-(3-oxobutylamino)-3-phenylpropanoic acid

3-(3-oxobutylamino)-3-phenylpropanoic acid (PubChem CID 171383971) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(3-oxobutylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-oxobutylamino)-3-phenylpropanoic acid
PubChem CID171383971
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(3-oxobutylamino)-3-phenylpropanoic acid
SMILESCC(=O)CCNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)7-8-14-12(9-13(16)17)11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3,(H,16,17)
InChIKeyAHUOTBNXLXDHSA-UHFFFAOYSA-N
XLogP1.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Amineptine
CID 34870
2-Piperidineacetic acid, alpha-phenyl-
CID 86863
(3S)-3-amino-3-phenylpropanoic acid
CID 686704
N-Methylphenylalanine
CID 6951135
3-Acetamido-3-phenylpropanoic acid
CID 3480882
2-(Methylamino)-3-phenylpropanoic acid
CID 4657542
DL-beta-Phenylalanine
CID 69189
3-Phenyl-3-phenylacetylamino-propionic acid
CID 3102733
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001
(3R)-3-amino-3-phenylpropanoic acid
CID 686703
N-Acetyl-DL-phenylglycine
CID 85935

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(3-oxobutylamino)-3-phenylpropanoic acid (CID 171383971) is 3-(3-oxobutylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3-oxobutylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(3-oxobutylamino)-3-phenylpropanoic acid is CC(=O)CCNC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(3-oxobutylamino)-3-phenylpropanoic acid?
The InChIKey is AHUOTBNXLXDHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)7-8-14-12(9-13(16)17)11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3,(H,16,17).
What are the key properties of 3-(3-oxobutylamino)-3-phenylpropanoic acid?
3-(3-oxobutylamino)-3-phenylpropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 171383971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).